%0 Journal Article %1 Zhu_2022 %A Zhu, Chongwei %A Shoyama, Kazutaka %A Niyas, M. A. %A Würthner, Frank %D 2022 %I American Chemical Society (ACS) %J J. Am. Chem. Soc. %K myown %N 36 %P 16282--16286 %R 10.1021/jacs.2c06933 %T Supramolecular Substructure of C60-Embedded Schwarzite %U https://doi.org/10.1021%2Fjacs.2c06933 %V 144 %X Herein we present a new concept of carbon allotrope, namely, fullerene-embedded schwarzite. We isolated crystals of fullerene embedded in 4 equiv of a negatively curved polycyclic aromatic hydrocarbon (PAH), 1, which could be viewed as a substructure of the hypothetical fullerene–schwarzite complex. On the basis of crystal structure, the stability of the complex (C60⊂(1)4) was studied by theoretical methods (ALMO-EDA), showing that the noncovalent interactions driven by dispersion forces is key for stabilizing the complex, which was further supported by noncovalent interactions (NCI) plots and Hirshfeld-surface analyses. Our findings of C60⊂(1)4 provide a perspective toward the development of novel sp2-carbon allotropes comprising multiple components.

@article{Zhu_2022, abstract = {Herein we present a new concept of carbon allotrope, namely, fullerene-embedded schwarzite. We isolated crystals of fullerene embedded in 4 equiv of a negatively curved polycyclic aromatic hydrocarbon (PAH), 1, which could be viewed as a substructure of the hypothetical fullerene–schwarzite complex. On the basis of crystal structure, the stability of the complex (C60⊂(1)4) was studied by theoretical methods (ALMO-EDA), showing that the noncovalent interactions driven by dispersion forces is key for stabilizing the complex, which was further supported by noncovalent interactions (NCI) plots and Hirshfeld-surface analyses. Our findings of C60⊂(1)4 provide a perspective toward the development of novel sp2-carbon allotropes comprising multiple components.}, added-at = {2022-09-22T11:19:22.000+0200}, author = {Zhu, Chongwei and Shoyama, Kazutaka and Niyas, M. A. and Würthner, Frank}, biburl = {https://www.bibsonomy.org/bibtex/2a502f5590e03a6f3e3d9ff616819266f/wuerthner_group}, doi = {10.1021/jacs.2c06933}, interhash = {a03f4e00183c23196db6630e0f7a32c3}, intrahash = {a502f5590e03a6f3e3d9ff616819266f}, journal = {J. Am. Chem. Soc.}, keywords = {myown}, month = aug, number = 36, pages = {16282--16286}, publisher = {American Chemical Society ({ACS})}, timestamp = {2022-09-22T11:19:22.000+0200}, title = {Supramolecular Substructure of C60-Embedded Schwarzite}, url = {https://doi.org/10.1021%2Fjacs.2c06933}, volume = 144, year = 2022 }